4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile

C16H21N3O — CID 171298551

IUPAC4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
SMILESC=CCC[C@@H](c1cc(C#N)ccc1O)N1CCNCC1
InChIInChI=1S/C16H21N3O/c1-2-3-4-15(19-9-7-18-8-10-19)14-11-13(12-17)5-6-16(14)20/h2,5-6,11,15,18,20H,1,3-4,7-10H2/t15-/m0/s1
InChIKeyYNNFKWWMYZTEQG-HNNXBMFYSA-N
MW271.36 g/mol
LogP2.18
Rot. Bonds5

About 4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile

4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile (PubChem CID 171298551) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
PubChem CID171298551
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
SMILESC=CCC[C@@H](c1cc(C#N)ccc1O)N1CCNCC1
InChIInChI=1S/C16H21N3O/c1-2-3-4-15(19-9-7-18-8-10-19)14-11-13(12-17)5-6-16(14)20/h2,5-6,11,15,18,20H,1,3-4,7-10H2/t15-/m0/s1
InChIKeyYNNFKWWMYZTEQG-HNNXBMFYSA-N
XLogP2.18
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile
CID 171298517
2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171274672
4-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171275916
4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171301026
2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299631
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171288074
2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171280511
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299551
6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171302271
4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
CID 171272501
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
CID 171297311

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
The IUPAC name of 4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile (CID 171298551) is 4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile is C=CCC[C@@H](c1cc(C#N)ccc1O)N1CCNCC1.
What is the InChIKey of 4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
The InChIKey is YNNFKWWMYZTEQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-3-4-15(19-9-7-18-8-10-19)14-11-13(12-17)5-6-16(14)20/h2,5-6,11,15,18,20H,1,3-4,7-10H2/t15-/m0/s1.
What are the key properties of 4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile is sourced from PubChem (CID 171298551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).